 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on    1 cores,   16 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 21 2021 13:12:21) complex          
  
 POSCAR found type information on POSCAR  Ni Cr I 
 POSCAR found :  3 types and       9 ions
 scaLAPACK will be used

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.463230546186E+03    0.46323E+03   -0.26205E+04  3200   0.791E+02
DAV:   2     0.261448882707E+02   -0.43709E+03   -0.41985E+03  3904   0.182E+02
DAV:   3    -0.319804429169E+02   -0.58125E+02   -0.57491E+02  3472   0.584E+01
DAV:   4    -0.342227243893E+02   -0.22423E+01   -0.22227E+01  3632   0.136E+01
DAV:   5    -0.342691184480E+02   -0.46394E-01   -0.46377E-01  4000   0.214E+00    0.234E+01
RMM:   6    -0.526073277783E+02   -0.18338E+02   -0.90927E+01  2749   0.344E+01    0.490E+01
RMM:   7    -0.401835008039E+02    0.12424E+02   -0.11016E+01  2560   0.144E+01    0.284E+01
RMM:   8    -0.260059908081E+02    0.14178E+02   -0.19835E+01  2580   0.175E+01    0.133E+01
RMM:   9    -0.268286178611E+02   -0.82263E+00   -0.70159E+00  2603   0.728E+00    0.625E+01
RMM:  10    -0.219785245453E+02    0.48501E+01   -0.40878E-01  2588   0.240E+00    0.368E+01
RMM:  11    -0.247479762678E+02   -0.27695E+01   -0.69759E-01  2586   0.312E+00    0.362E+01
RMM:  12    -0.269070588174E+02   -0.21591E+01   -0.58449E-01  2560   0.236E+00    0.349E+01
RMM:  13    -0.273701793880E+02   -0.46312E+00   -0.43772E+00  2560   0.660E+00    0.224E+01
RMM:  14    -0.290785096376E+02   -0.17083E+01   -0.16779E+00  2564   0.366E+00    0.113E+01
RMM:  15    -0.296081764861E+02   -0.52967E+00   -0.20518E-01  2686   0.153E+00    0.107E+01
RMM:  16    -0.297576178746E+02   -0.14944E+00   -0.14183E-01  2560   0.134E+00    0.123E+01
RMM:  17    -0.298117603566E+02   -0.54142E-01   -0.54120E-01  2560   0.260E+00    0.944E+00
RMM:  18    -0.304552535804E+02   -0.64349E+00   -0.30062E-01  2560   0.158E+00    0.128E+01
RMM:  19    -0.306197520855E+02   -0.16450E+00   -0.27993E-02  2559   0.619E-01    0.157E+01
RMM:  20    -0.305146839848E+02    0.10507E+00   -0.11219E-02  2439   0.440E-01    0.157E+01
RMM:  21    -0.305129825410E+02    0.17014E-02   -0.11011E-02  2470   0.344E-01    0.190E+01
RMM:  22    -0.306880733158E+02   -0.17509E+00   -0.11080E-01  2560   0.113E+00    0.163E+01
RMM:  23    -0.309212945870E+02   -0.23322E+00   -0.50272E-02  2560   0.751E-01    0.171E+01
RMM:  24    -0.309646379638E+02   -0.43343E-01   -0.57594E-02  2560   0.811E-01    0.178E+01
RMM:  25    -0.308656793309E+02    0.98959E-01   -0.23810E-01  2560   0.162E+00    0.206E+01
RMM:  26    -0.308011975039E+02    0.64482E-01   -0.21931E-01  2560   0.151E+00    0.242E+01
RMM:  27    -0.308030324301E+02   -0.18349E-02   -0.93724E-03  2581   0.314E-01    0.251E+01
RMM:  28    -0.307112133645E+02    0.91819E-01   -0.11483E-02  2458   0.357E-01    0.259E+01
RMM:  29    -0.309170185130E+02   -0.20581E+00   -0.15279E-02  2396   0.316E-01    0.283E+01
RMM:  30    -0.307510985480E+02    0.16592E+00   -0.28636E-02  2467   0.504E-01    0.286E+01
RMM:  31    -0.302208365592E+02    0.53026E+00   -0.37286E-01  2513   0.147E+00    0.194E+01
RMM:  32    -0.303775351833E+02   -0.15670E+00   -0.11450E-01  2560   0.131E+00    0.201E+01
RMM:  33    -0.300701067378E+02    0.30743E+00   -0.11870E-01  2561   0.126E+00    0.208E+01
RMM:  34    -0.293416990445E+02    0.72841E+00   -0.24595E-01  2560   0.191E+00    0.219E+01
RMM:  35    -0.286705377862E+02    0.67116E+00   -0.10946E-01  2560   0.112E+00    0.225E+01
RMM:  36    -0.285298714819E+02    0.14067E+00   -0.13768E-02  2585   0.347E-01    0.225E+01
RMM:  37    -0.285189115511E+02    0.10960E-01   -0.17103E-03  2503   0.102E-01    0.225E+01
RMM:  38    -0.281956396026E+02    0.32327E+00   -0.15569E-02  2445   0.455E-01    0.228E+01
RMM:  39    -0.281173304753E+02    0.78309E-01   -0.70946E-03  2394   0.288E-01    0.229E+01
RMM:  40    -0.278678140219E+02    0.24952E+00   -0.12159E-02  2409   0.383E-01    0.231E+01
RMM:  41    -0.277721137628E+02    0.95700E-01   -0.27356E-02  2430   0.505E-01    0.233E+01
RMM:  42    -0.277534743848E+02    0.18639E-01   -0.11776E-03  2124   0.949E-02    0.233E+01
RMM:  43    -0.277727722672E+02   -0.19298E-01   -0.35417E-03  2362   0.206E-01    0.234E+01
RMM:  44    -0.280125460121E+02   -0.23977E+00   -0.87425E-03  2405   0.320E-01    0.235E+01
RMM:  45    -0.280958238135E+02   -0.83278E-01   -0.12799E-02  2400   0.381E-01    0.234E+01
RMM:  46    -0.283722049258E+02   -0.27638E+00   -0.41259E-02  2469   0.755E-01    0.235E+01
RMM:  47    -0.284975261268E+02   -0.12532E+00   -0.25676E-02  2423   0.526E-01    0.235E+01
RMM:  48    -0.285539128438E+02   -0.56387E-01   -0.44111E-03  2362   0.207E-01    0.236E+01
RMM:  49    -0.288186020082E+02   -0.26469E+00   -0.12702E-02  2396   0.295E-01    0.236E+01
RMM:  50    -0.289262992094E+02   -0.10770E+00   -0.96619E-03  2380   0.322E-01    0.236E+01
RMM:  51     0.264484731398E+02    0.55375E+02   -0.12155E+01  2585   0.141E+01    0.257E+01
RMM:  52     0.232106425368E+02   -0.32378E+01   -0.90067E-01  2770   0.585E+00    0.261E+01
RMM:  53     0.244678343316E+02    0.12572E+01   -0.42277E-01  2831   0.257E+00    0.267E+01
RMM:  54     0.651833120714E+01   -0.17950E+02   -0.18062E+00  2574   0.583E+00    0.240E+01
RMM:  55    -0.591374600063E+01   -0.12432E+02   -0.26984E+00  2574   0.582E+00    0.224E+01
RMM:  56    -0.284560469366E+02   -0.22542E+02   -0.75036E+00  2560   0.104E+01    0.120E+01
RMM:  57    -0.271516104359E+02    0.13044E+01   -0.52212E-01  2646   0.210E+00    0.123E+01
RMM:  58    -0.269980867520E+02    0.15352E+00   -0.24920E-01  2588   0.167E+00    0.118E+01
RMM:  59    -0.288503070128E+02   -0.18522E+01   -0.53069E-01  2574   0.263E+00    0.927E+00
RMM:  60    -0.329693035167E+02   -0.41190E+01   -0.92252E-01  2560   0.321E+00    0.178E+01
RMM:  61    -0.329233144591E+02    0.45989E-01   -0.10603E+00  2560   0.338E+00    0.163E+01
RMM:  62    -0.323899193088E+02    0.53340E+00   -0.29433E-01  2579   0.174E+00    0.151E+01
RMM:  63    -0.326372098067E+02   -0.24729E+00   -0.44977E-01  2560   0.258E+00    0.127E+01
RMM:  64    -0.324859337597E+02    0.15128E+00   -0.23245E-01  2560   0.158E+00    0.109E+01
RMM:  65    -0.326410044364E+02   -0.15507E+00   -0.35570E-02  2560   0.723E-01    0.123E+01
RMM:  66    -0.324390600112E+02    0.20194E+00   -0.38726E-02  2560   0.711E-01    0.117E+01
RMM:  67    -0.325453328737E+02   -0.10627E+00   -0.23085E-02  2500   0.483E-01    0.113E+01
RMM:  68    -0.329197542731E+02   -0.37442E+00   -0.12044E-01  2560   0.825E-01    0.118E+01
RMM:  69    -0.331046699578E+02   -0.18492E+00   -0.48364E-02  2563   0.641E-01    0.126E+01
RMM:  70    -0.331172356891E+02   -0.12566E-01   -0.16415E-02  2522   0.405E-01    0.128E+01
RMM:  71    -0.334440539643E+02   -0.32682E+00   -0.43850E-01  2560   0.237E+00    0.148E+01
RMM:  72    -0.334094655539E+02    0.34588E-01   -0.22309E-02  2563   0.485E-01    0.152E+01
RMM:  73    -0.335985690470E+02   -0.18910E+00   -0.58351E-02  2560   0.786E-01    0.162E+01
RMM:  74    -0.335777008734E+02    0.20868E-01   -0.37043E-03  2445   0.180E-01    0.162E+01
RMM:  75    -0.335740948452E+02    0.36060E-02   -0.10363E-03  2041   0.693E-02    0.162E+01
RMM:  76    -0.330672705367E+02    0.50682E+00   -0.12836E+00  2560   0.359E+00    0.103E+01
RMM:  77    -0.332998741969E+02   -0.23260E+00   -0.96673E-02  2673   0.905E-01    0.127E+01
RMM:  78    -0.329336028694E+02    0.36627E+00   -0.10128E-02  2553   0.475E-01    0.115E+01
RMM:  79    -0.329505312675E+02   -0.16928E-01   -0.60199E-03  2524   0.312E-01    0.114E+01
RMM:  80    -0.329302777280E+02    0.20254E-01   -0.10487E-03  2362   0.116E-01    0.111E+01
RMM:  81    -0.326081831903E+02    0.32209E+00   -0.42664E-01  2560   0.207E+00    0.868E+00
RMM:  82    -0.334577667011E+02   -0.84958E+00   -0.11560E-01  2570   0.123E+00    0.727E+00
RMM:  83    -0.336749603292E+02   -0.21719E+00   -0.15811E-01  2587   0.118E+00    0.929E+00
RMM:  84    -0.331107396088E+02    0.56422E+00   -0.29721E-02  2524   0.694E-01    0.956E+00
RMM:  85    -0.332691055637E+02   -0.15837E+00   -0.17217E-02  2550   0.396E-01    0.137E+01
RMM:  86    -0.325343074870E+02    0.73480E+00   -0.16060E-01  2560   0.142E+00    0.698E+00
RMM:  87    -0.328646575442E+02   -0.33035E+00   -0.15350E-02  2501   0.635E-01    0.667E+00
RMM:  88    -0.332468297144E+02   -0.38217E+00   -0.19961E-02  2570   0.559E-01    0.599E+00
RMM:  89    -0.333340599324E+02   -0.87230E-01   -0.25005E-02  2562   0.556E-01
   1 F= -.33334060E+02 E0= -.33333338E+02  d E =-.333341E+02  mag=    10.9051
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.114E+00 g(S)=  0.423E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.537E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.391852716807E+02   -0.59384E+01   -0.10148E+02  3264   0.652E+01    0.221E+01
RMM:   2    -0.399817863795E+02   -0.79651E+00   -0.81485E+01  2562   0.424E+01    0.238E+01
RMM:   3    -0.326598572430E+02    0.73219E+01   -0.16409E+01  2614   0.154E+01    0.115E+01
RMM:   4    -0.342220613862E+02   -0.15622E+01   -0.31441E+00  2560   0.733E+00    0.121E+01
RMM:   5    -0.326588489239E+02    0.15632E+01   -0.21445E+00  2560   0.591E+00    0.364E+00
RMM:   6    -0.329498859410E+02   -0.29104E+00   -0.32993E-01  2624   0.166E+00    0.354E+00
RMM:   7    -0.336319419406E+02   -0.68206E+00   -0.66097E-02  2650   0.938E-01    0.312E+00
RMM:   8    -0.337835727734E+02   -0.15163E+00   -0.81429E-02  2580   0.114E+00    0.191E+00
RMM:   9    -0.341996771268E+02   -0.41610E+00   -0.45430E-02  2581   0.814E-01    0.271E+00
RMM:  10    -0.341774954221E+02    0.22182E-01   -0.63163E-02  2561   0.832E-01    0.139E+00
RMM:  11    -0.344843032291E+02   -0.30681E+00   -0.80251E-03  2610   0.301E-01    0.149E+00
RMM:  12    -0.345332149000E+02   -0.48912E-01   -0.13212E-02  2484   0.293E-01    0.805E-01
RMM:  13    -0.347963456418E+02   -0.26313E+00   -0.35513E-02  2560   0.426E-01    0.922E-01
RMM:  14    -0.350230820865E+02   -0.22674E+00   -0.45106E-02  2560   0.426E-01    0.785E-01
RMM:  15    -0.351509166300E+02   -0.12783E+00   -0.76707E-02  2450   0.463E-01    0.392E-01
RMM:  16    -0.352467223296E+02   -0.95806E-01   -0.26240E-02  2440   0.266E-01    0.205E-01
RMM:  17    -0.352712826186E+02   -0.24560E-01   -0.66713E-03  2411   0.152E-01    0.189E-01
RMM:  18    -0.353042606380E+02   -0.32978E-01   -0.12875E-03  2327   0.845E-02    0.127E-01
RMM:  19    -0.353227375937E+02   -0.18477E-01   -0.10229E-03  2329   0.729E-02    0.161E-01
RMM:  20    -0.353473414990E+02   -0.24604E-01   -0.15337E-03  2311   0.858E-02    0.877E-02
RMM:  21    -0.353703987926E+02   -0.23057E-01   -0.96814E-04  2262   0.570E-02    0.616E-02
RMM:  22    -0.353776622239E+02   -0.72634E-02   -0.14065E-04  1883   0.292E-02    0.196E-02
RMM:  23    -0.353827649064E+02   -0.51027E-02   -0.47866E-05  1638   0.176E-02    0.114E-02
RMM:  24    -0.353872749359E+02   -0.45100E-02   -0.35578E-05  1656   0.136E-02    0.156E-02
RMM:  25    -0.353903923515E+02   -0.31174E-02   -0.31605E-05  1572   0.114E-02    0.580E-03
RMM:  26    -0.353922482583E+02   -0.18559E-02   -0.19120E-05  1417   0.844E-03    0.331E-03
RMM:  27    -0.353929343479E+02   -0.68609E-03   -0.67140E-06  1226   0.629E-03    0.368E-03
RMM:  28    -0.353933414243E+02   -0.40708E-03   -0.52883E-06  1275   0.612E-03    0.170E-03
RMM:  29    -0.353934758429E+02   -0.13442E-03   -0.19502E-06  1117   0.497E-03    0.139E-03
RMM:  30    -0.353935191866E+02   -0.43344E-04   -0.97405E-07  1048   0.443E-03
   2 F= -.35393519E+02 E0= -.35394203E+02  d E =-.205946E+01  mag=     6.0000
 trial-energy change:   -2.059459  1 .order   -0.014436   -0.536912    0.508040
 step:   0.9604(harm=  0.5138)  dis= 0.02757  next Energy=   -35.403451 (dE=-0.207E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.354231075422E+02   -0.29632E-01   -0.16536E-01  3088   0.273E+00    0.839E-01
RMM:   2    -0.354269806662E+02   -0.38731E-02   -0.92497E-02  2560   0.129E+00    0.146E+00
RMM:   3    -0.354274737525E+02   -0.49309E-03   -0.46778E-02  2685   0.742E-01    0.182E+00
RMM:   4    -0.354140360977E+02    0.13438E-01   -0.95162E-03  2560   0.426E-01    0.159E-01
RMM:   5    -0.354139237058E+02    0.11239E-03   -0.75974E-04  2441   0.846E-02    0.163E-01
RMM:   6    -0.354138234514E+02    0.10025E-03   -0.16975E-04  2027   0.648E-02    0.106E-01
RMM:   7    -0.354137958163E+02    0.27635E-04   -0.73953E-05  1745   0.305E-02
   3 F= -.35413796E+02 E0= -.35414465E+02  d E =-.207974E+01  mag=     6.0000
 curvature:  -0.04 expect dE=-0.372E-01 dE for cont linesearch -0.184E-01
 ZBRENT: interpolating
 opt :   0.4992  next Energy=   -35.528199 (dE=-0.219E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.368440741454E+02   -0.14303E+01   -0.22179E+01  3184   0.318E+01    0.101E+01
RMM:   2    -0.380439906553E+02   -0.11999E+01   -0.11143E+01  2560   0.134E+01    0.309E+01
RMM:   3    -0.373721241791E+02    0.67187E+00   -0.49296E+00  2614   0.869E+00    0.149E+01
RMM:   4    -0.358522807165E+02    0.15198E+01   -0.11982E+00  2560   0.453E+00    0.666E+00
RMM:   5    -0.356543374018E+02    0.19794E+00   -0.24946E-01  2560   0.160E+00    0.360E+00
RMM:   6    -0.356205174412E+02    0.33820E-01   -0.52956E-02  2577   0.106E+00    0.304E+00
RMM:   7    -0.355828623162E+02    0.37655E-01   -0.25816E-02  2649   0.447E-01    0.926E-01
RMM:   8    -0.355823354146E+02    0.52690E-03   -0.15790E-02  2574   0.371E-01    0.108E+00
RMM:   9    -0.355803530386E+02    0.19824E-02   -0.32085E-03  2622   0.243E-01    0.618E-01
RMM:  10    -0.355793888645E+02    0.96417E-03   -0.15471E-03  2510   0.154E-01    0.194E-01
RMM:  11    -0.355796646163E+02   -0.27575E-03   -0.36754E-04  2338   0.759E-02    0.258E-01
RMM:  12    -0.355797286878E+02   -0.64071E-04   -0.16140E-04  2011   0.517E-02    0.143E-01
RMM:  13    -0.355798570533E+02   -0.12837E-03   -0.11102E-04  1798   0.397E-02    0.330E-02
RMM:  14    -0.355799264488E+02   -0.69395E-04   -0.11956E-05  1655   0.184E-02    0.429E-02
RMM:  15    -0.355800372852E+02   -0.11084E-03   -0.13499E-05  1654   0.128E-02    0.127E-02
RMM:  16    -0.355801658813E+02   -0.12860E-03   -0.10522E-05  1662   0.105E-02    0.666E-03
RMM:  17    -0.355802222809E+02   -0.56400E-04   -0.39925E-06  1396   0.887E-03    0.125E-02
RMM:  18    -0.355803225377E+02   -0.10026E-03   -0.80848E-06  1419   0.938E-03    0.591E-03
RMM:  19    -0.355803707847E+02   -0.48247E-04   -0.36007E-06  1321   0.632E-03
   4 F= -.35580371E+02 E0= -.35581077E+02  d E =-.224631E+01  mag=     6.0000
 curvature:  -0.25 expect dE=-0.942E-01 dE for cont linesearch -0.240E-01
 ZBRENT: interpolating
 opt :   0.2250  next Energy=   -35.620829 (dE=-0.229E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.360622618440E+02   -0.48194E+00   -0.76968E+00  3168   0.186E+01    0.587E+00
RMM:   2    -0.367040228518E+02   -0.64176E+00   -0.40385E+00  2560   0.810E+00    0.240E+01
RMM:   3    -0.360853881665E+02    0.61863E+00   -0.11990E+00  2611   0.395E+00    0.942E+00
RMM:   4    -0.356751221680E+02    0.41027E+00   -0.42978E-01  2560   0.242E+00    0.336E+00
RMM:   5    -0.356462651743E+02    0.28857E-01   -0.55754E-02  2581   0.644E-01    0.234E+00
RMM:   6    -0.356381738195E+02    0.80914E-02   -0.11978E-02  2602   0.514E-01    0.206E+00
RMM:   7    -0.356262546135E+02    0.11919E-01   -0.64562E-03  2641   0.240E-01    0.900E-01
RMM:   8    -0.356242775474E+02    0.19771E-02   -0.24942E-03  2506   0.147E-01    0.233E-01
RMM:   9    -0.356243920855E+02   -0.11454E-03   -0.12078E-03  2560   0.127E-01    0.240E-01
RMM:  10    -0.356242733481E+02    0.11874E-03   -0.44025E-04  2409   0.914E-02    0.120E-01
RMM:  11    -0.356243273881E+02   -0.54040E-04   -0.14588E-04  1975   0.572E-02    0.728E-02
RMM:  12    -0.356244027593E+02   -0.75371E-04   -0.26799E-05  1676   0.293E-02    0.237E-02
RMM:  13    -0.356244989856E+02   -0.96226E-04   -0.13587E-05  1659   0.157E-02    0.190E-02
RMM:  14    -0.356245455080E+02   -0.46522E-04   -0.39961E-06  1601   0.101E-02
   5 F= -.35624546E+02 E0= -.35625309E+02  d E =-.229049E+01  mag=     6.0000
 curvature:  -0.42 expect dE=-0.996E-01 dE for cont linesearch -0.786E-02
 ZBRENT: interpolating
 opt :   0.0625  next Energy=   -35.634714 (dE=-0.230E+01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357855923953E+02   -0.16109E+00   -0.26729E+00  2896   0.109E+01    0.343E+00
RMM:   2    -0.359960752761E+02   -0.21048E+00   -0.14512E+00  2560   0.492E+00    0.145E+01
RMM:   3    -0.357773257202E+02    0.21875E+00   -0.39373E-01  2621   0.223E+00    0.587E+00
RMM:   4    -0.356462540836E+02    0.13107E+00   -0.14773E-01  2560   0.141E+00    0.187E+00
RMM:   5    -0.356413406050E+02    0.49135E-02   -0.15517E-02  2658   0.352E-01    0.156E+00
RMM:   6    -0.356371213701E+02    0.42192E-02   -0.45760E-03  2577   0.291E-01    0.117E+00
RMM:   7    -0.356345636755E+02    0.25577E-02   -0.16781E-03  2513   0.123E-01    0.682E-01
RMM:   8    -0.356334585407E+02    0.11051E-02   -0.11772E-03  2463   0.115E-01    0.155E-01
RMM:   9    -0.356336159134E+02   -0.15737E-03   -0.55150E-04  2412   0.842E-02    0.177E-01
RMM:  10    -0.356335965306E+02    0.19383E-04   -0.15569E-04  2054   0.633E-02
   6 F= -.35633597E+02 E0= -.35634371E+02  d E =-.229954E+01  mag=     6.0000
 curvature:  -0.54 expect dE=-0.101E+00 dE for cont linesearch -0.450E-03
 trial: gam= 0.38685 g(F)=  0.130E+00 g(S)=  0.566E-01 ort =-0.211E-01 (trialstep = 0.813E+00)
 search vector abs. value=  0.251E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.355858863598E+02    0.47730E-01   -0.12220E+01  3424   0.330E+01    0.227E+00
RMM:   2    -0.358617841764E+02   -0.27590E+00   -0.19647E+00  2583   0.533E+00    0.772E+00
RMM:   3    -0.357689898545E+02    0.92794E-01   -0.29836E-01  2622   0.241E+00    0.344E+00
RMM:   4    -0.357354692959E+02    0.33521E-01   -0.61442E-02  2641   0.107E+00    0.757E-01
RMM:   5    -0.357314386663E+02    0.40306E-02   -0.51026E-03  2560   0.338E-01    0.373E-01
RMM:   6    -0.357281217936E+02    0.33169E-02   -0.16497E-03  2580   0.145E-01    0.393E-01
RMM:   7    -0.357256513316E+02    0.24705E-02   -0.72908E-04  2520   0.126E-01    0.115E-01
RMM:   8    -0.357255248556E+02    0.12648E-03   -0.26508E-04  2242   0.597E-02    0.112E-01
RMM:   9    -0.357264836878E+02   -0.95883E-03   -0.11594E-04  1943   0.473E-02    0.702E-02
RMM:  10    -0.357272004715E+02   -0.71678E-03   -0.34354E-05  1763   0.284E-02    0.347E-02
RMM:  11    -0.357285744520E+02   -0.13740E-02   -0.20655E-05  1747   0.171E-02    0.152E-02
RMM:  12    -0.357300949957E+02   -0.15205E-02   -0.15593E-05  1747   0.122E-02    0.176E-02
RMM:  13    -0.357312904022E+02   -0.11954E-02   -0.12125E-05  1674   0.890E-03    0.153E-02
RMM:  14    -0.357322239156E+02   -0.93351E-03   -0.10274E-05  1531   0.865E-03    0.631E-03
RMM:  15    -0.357331003702E+02   -0.87645E-03   -0.11669E-05  1479   0.861E-03    0.388E-03
RMM:  16    -0.357336691922E+02   -0.56882E-03   -0.12370E-05  1476   0.904E-03    0.742E-03
RMM:  17    -0.357338503095E+02   -0.18112E-03   -0.42194E-06  1290   0.740E-03    0.195E-03
RMM:  18    -0.357339591547E+02   -0.10885E-03   -0.19614E-06  1206   0.560E-03    0.103E-03
RMM:  19    -0.357340284079E+02   -0.69253E-04   -0.94946E-07  1103   0.477E-03    0.136E-03
RMM:  20    -0.357340745042E+02   -0.46096E-04   -0.22674E-07   969   0.413E-03
   7 F= -.35734075E+02 E0= -.35734911E+02  d E =-.100478E+00  mag=     6.0000
 trial-energy change:   -0.100478  1 .order   -0.099928   -0.145005   -0.054851
 step:   1.2799(harm=  1.3068)  dis= 0.04954  next Energy=   -35.749956 (dE=-0.116E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357018310457E+02    0.32197E-01   -0.40452E+00  3456   0.191E+01    0.131E+00
RMM:   2    -0.357903499368E+02   -0.88519E-01   -0.64060E-01  2580   0.295E+00    0.392E+00
RMM:   3    -0.357640240907E+02    0.26326E-01   -0.10038E-01  2639   0.137E+00    0.215E+00
RMM:   4    -0.357504431968E+02    0.13581E-01   -0.20774E-02  2642   0.613E-01    0.544E-01
RMM:   5    -0.357487810112E+02    0.16622E-02   -0.17929E-03  2560   0.203E-01    0.249E-01
RMM:   6    -0.357474964309E+02    0.12846E-02   -0.47902E-04  2522   0.798E-02    0.198E-01
RMM:   7    -0.357466818475E+02    0.81458E-03   -0.24912E-04  2123   0.760E-02    0.770E-02
RMM:   8    -0.357470134643E+02   -0.33162E-03   -0.99075E-05  1893   0.463E-02    0.539E-02
RMM:   9    -0.357473122163E+02   -0.29875E-03   -0.41894E-05  1769   0.298E-02    0.500E-02
RMM:  10    -0.357477221724E+02   -0.40996E-03   -0.18329E-05  1731   0.200E-02    0.343E-02
RMM:  11    -0.357480889490E+02   -0.36678E-03   -0.76409E-06  1674   0.117E-02    0.939E-03
RMM:  12    -0.357484711320E+02   -0.38218E-03   -0.36771E-06  1592   0.765E-03    0.643E-03
RMM:  13    -0.357489708293E+02   -0.49970E-03   -0.38142E-06  1395   0.617E-03    0.513E-03
RMM:  14    -0.357494149965E+02   -0.44417E-03   -0.45062E-06  1364   0.613E-03    0.510E-03
RMM:  15    -0.357498544177E+02   -0.43942E-03   -0.57332E-06  1383   0.705E-03    0.365E-03
RMM:  16    -0.357500996162E+02   -0.24520E-03   -0.36731E-06  1288   0.601E-03    0.193E-03
RMM:  17    -0.357503114233E+02   -0.21181E-03   -0.43225E-06  1321   0.588E-03    0.308E-03
RMM:  18    -0.357503837161E+02   -0.72293E-04   -0.12930E-06  1143   0.498E-03    0.107E-03
RMM:  19    -0.357504043960E+02   -0.20680E-04   -0.24637E-07   971   0.398E-03
   8 F= -.35750404E+02 E0= -.35751287E+02  d E =-.116808E+00  mag=     6.0000
 curvature:  -0.92 expect dE=-0.655E-01 dE for cont linesearch -0.279E-04
 trial: gam= 0.05992 g(F)=  0.998E-02 g(S)=  0.616E-01 ort = 0.276E-02 (trialstep = 0.906E+00)
 search vector abs. value=  0.728E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.364027353763E+02   -0.65235E+00   -0.10937E+01  3072   0.198E+01    0.707E+00
RMM:   2    -0.365562682792E+02   -0.15353E+00   -0.46833E+00  2560   0.908E+00    0.173E+01
RMM:   3    -0.367915137373E+02   -0.23525E+00   -0.23041E+00  2561   0.599E+00    0.132E+01
RMM:   4    -0.358778233324E+02    0.91369E+00   -0.57760E-01  2560   0.334E+00    0.503E+00
RMM:   5    -0.357959114791E+02    0.81912E-01   -0.90742E-02  2560   0.947E-01    0.194E+00
RMM:   6    -0.357864041758E+02    0.95073E-02   -0.26106E-02  2575   0.694E-01    0.147E+00
RMM:   7    -0.357798443867E+02    0.65598E-02   -0.67565E-03  2697   0.246E-01    0.331E-01
RMM:   8    -0.357817400573E+02   -0.18957E-02   -0.17528E-03  2561   0.177E-01    0.420E-01
RMM:   9    -0.357812718562E+02    0.46820E-03   -0.67539E-04  2560   0.115E-01    0.224E-01
RMM:  10    -0.357812778190E+02   -0.59628E-05   -0.16125E-04  1956   0.547E-02
   9 F= -.35781278E+02 E0= -.35782179E+02  d E =-.308734E-01  mag=     6.0000
 trial-energy change:   -0.030873  1 .order   -0.035884   -0.064978   -0.006790
 step:   1.0117(harm=  1.0117)  dis= 0.00855  next Energy=   -35.786684 (dE=-0.363E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357898163220E+02   -0.85445E-02   -0.14544E-01  3136   0.229E+00    0.836E-01
RMM:   2    -0.357936337623E+02   -0.38174E-02   -0.73878E-02  2560   0.117E+00    0.183E+00
RMM:   3    -0.357991321964E+02   -0.54984E-02   -0.36685E-02  2560   0.644E-01    0.260E+00
RMM:   4    -0.357808815120E+02    0.18251E-01   -0.95216E-03  2560   0.424E-01    0.215E-01
RMM:   5    -0.357813938177E+02   -0.51231E-03   -0.10516E-03  2539   0.114E-01    0.320E-01
RMM:   6    -0.357811966428E+02    0.19717E-03   -0.29096E-04  2330   0.724E-02    0.214E-01
RMM:   7    -0.357811493708E+02    0.47272E-04   -0.90302E-05  1851   0.389E-02
  10 F= -.35781149E+02 E0= -.35782108E+02  d E =-.307450E-01  mag=     6.0000
 curvature:  -0.51 expect dE=-0.113E-02 dE for cont linesearch -0.376E-04
 trial: gam= 0.00910 g(F)=  0.207E-02 g(S)=  0.135E-03 ort = 0.231E-02 (trialstep = 0.927E+00)
 search vector abs. value=  0.225E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357831374991E+02   -0.19409E-02   -0.17415E-01  3136   0.258E+00    0.363E-01
RMM:   2    -0.357867832085E+02   -0.36457E-02   -0.24132E-02  2648   0.677E-01    0.124E+00
RMM:   3    -0.357839154962E+02    0.28677E-02   -0.61746E-03  2617   0.305E-01    0.741E-01
RMM:   4    -0.357825978596E+02    0.13176E-02   -0.13315E-03  2555   0.143E-01    0.103E-01
RMM:   5    -0.357825705592E+02    0.27300E-04   -0.14047E-04  2038   0.508E-02
  11 F= -.35782571E+02 E0= -.35783545E+02  d E =-.142119E-02  mag=     6.0000
 trial-energy change:   -0.001421  1 .order   -0.001794   -0.002060   -0.001529
 step:   3.5963(harm=  3.5963)  dis= 0.01198  next Energy=   -35.785144 (dE=-0.399E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357882577620E+02   -0.56599E-02   -0.14506E+00  3056   0.748E+00    0.104E+00
RMM:   2    -0.358353105665E+02   -0.47053E-01   -0.20748E-01  2656   0.199E+00    0.483E+00
RMM:   3    -0.357882819747E+02    0.47029E-01   -0.47065E-02  2634   0.876E-01    0.140E+00
RMM:   4    -0.357842407170E+02    0.40413E-02   -0.11583E-02  2560   0.402E-01    0.324E-01
RMM:   5    -0.357833395934E+02    0.90112E-03   -0.12099E-03  2573   0.127E-01    0.177E-01
RMM:   6    -0.357830257868E+02    0.31381E-03   -0.37174E-04  2514   0.804E-02    0.145E-01
RMM:   7    -0.357829365879E+02    0.89199E-04   -0.10797E-04  1921   0.451E-02    0.133E-01
RMM:   8    -0.357829031577E+02    0.33430E-04   -0.91900E-05  1896   0.423E-02
  12 F= -.35782903E+02 E0= -.35783995E+02  d E =-.175379E-02  mag=     6.0000
 curvature:  -1.82 expect dE=-0.255E-02 dE for cont linesearch -0.576E-04
 trial: gam= 0.52597 g(F)=  0.114E-02 g(S)=  0.265E-03 ort = 0.267E-03 (trialstep = 0.143E+01)
 search vector abs. value=  0.230E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357911952827E+02   -0.82587E-02   -0.71636E-01  3232   0.516E+00    0.897E-01
RMM:   2    -0.357999080019E+02   -0.87127E-02   -0.11515E-01  2590   0.145E+00    0.218E+00
RMM:   3    -0.358010154153E+02   -0.11074E-02   -0.40424E-02  2695   0.744E-01    0.244E+00
RMM:   4    -0.357836249241E+02    0.17390E-01   -0.97844E-03  2560   0.424E-01    0.396E-01
RMM:   5    -0.357838376326E+02   -0.21271E-03   -0.10108E-03  2560   0.111E-01    0.351E-01
RMM:   6    -0.357836810989E+02    0.15653E-03   -0.37889E-04  2319   0.866E-02    0.150E-01
RMM:   7    -0.357837980036E+02   -0.11690E-03   -0.94705E-05  1866   0.354E-02    0.562E-02
RMM:   8    -0.357838668749E+02   -0.68871E-04   -0.41012E-05  1767   0.323E-02    0.744E-02
RMM:   9    -0.357839164306E+02   -0.49556E-04   -0.27639E-05  1753   0.246E-02
  13 F= -.35783916E+02 E0= -.35784933E+02  d E =-.101327E-02  mag=     6.0000
 trial-energy change:   -0.001013  1 .order   -0.001498   -0.002198   -0.000799
 step:   2.2391(harm=  2.2391)  dis= 0.00614  next Energy=   -35.784630 (dE=-0.173E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357864191234E+02   -0.25522E-02   -0.23321E-01  3072   0.294E+00    0.517E-01
RMM:   2    -0.357894551869E+02   -0.30361E-02   -0.38513E-02  2591   0.839E-01    0.130E+00
RMM:   3    -0.357896428395E+02   -0.18765E-03   -0.13360E-02  2688   0.427E-01    0.153E+00
RMM:   4    -0.357838210061E+02    0.58218E-02   -0.31492E-03  2560   0.240E-01    0.188E-01
RMM:   5    -0.357838761254E+02   -0.55119E-04   -0.33687E-04  2449   0.649E-02    0.170E-01
RMM:   6    -0.357838388768E+02    0.37249E-04   -0.89904E-05  1870   0.454E-02
  14 F= -.35783839E+02 E0= -.35784863E+02  d E =-.935719E-03  mag=     6.0000
 curvature:  -1.67 expect dE=-0.263E-02 dE for cont linesearch -0.114E-03
 trial: gam= 0.00000 g(F)=  0.727E-03 g(S)=  0.845E-03 ort = 0.396E-03 (trialstep = 0.159E+01)
 search vector abs. value=  0.157E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.358070716451E+02   -0.23196E-01   -0.65036E-01  3184   0.493E+00    0.132E+00
RMM:   2    -0.358041375917E+02    0.29341E-02   -0.17569E-01  2560   0.183E+00    0.159E+00
RMM:   3    -0.358347591451E+02   -0.30622E-01   -0.80547E-02  2651   0.981E-01    0.512E+00
RMM:   4    -0.357845909864E+02    0.50168E-01   -0.26229E-02  2560   0.667E-01    0.300E-01
RMM:   5    -0.357862728962E+02   -0.16819E-02   -0.23623E-03  2560   0.195E-01    0.476E-01
RMM:   6    -0.357860390271E+02    0.23387E-03   -0.59056E-04  2503   0.104E-01    0.364E-01
RMM:   7    -0.357858967283E+02    0.14230E-03   -0.23143E-04  2077   0.646E-02    0.221E-01
RMM:   8    -0.357859572651E+02   -0.60537E-04   -0.12192E-04  1901   0.418E-02    0.469E-02
RMM:   9    -0.357860595943E+02   -0.10233E-03   -0.34683E-05  1671   0.277E-02    0.317E-02
RMM:  10    -0.357861122957E+02   -0.52701E-04   -0.12944E-05  1650   0.182E-02    0.359E-02
RMM:  11    -0.357861848683E+02   -0.72573E-04   -0.74668E-06  1645   0.132E-02    0.928E-03
RMM:  12    -0.357862399394E+02   -0.55071E-04   -0.23692E-06  1496   0.809E-03    0.913E-03
RMM:  13    -0.357863086315E+02   -0.68692E-04   -0.11984E-06  1265   0.599E-03    0.509E-03
RMM:  14    -0.357863476462E+02   -0.39015E-04   -0.47600E-07  1099   0.463E-03
  15 F= -.35786348E+02 E0= -.35787321E+02  d E =-.250877E-02  mag=     6.0000
 trial-energy change:   -0.002509  1 .order   -0.001888   -0.002496   -0.001281
 step:   1.9410(harm=  3.2610)  dis= 0.00335  next Energy=   -35.786497 (dE=-0.266E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357876280119E+02   -0.13194E-02   -0.32090E-02  3072   0.110E+00    0.296E-01
RMM:   2    -0.357877277954E+02   -0.99784E-04   -0.92055E-03  2560   0.416E-01    0.469E-01
RMM:   3    -0.357893577468E+02   -0.16300E-02   -0.46778E-03  2488   0.235E-01    0.113E+00
RMM:   4    -0.357865119536E+02    0.28458E-02   -0.14317E-03  2440   0.162E-01    0.572E-02
RMM:   5    -0.357865935079E+02   -0.81554E-04   -0.11002E-04  1911   0.413E-02    0.106E-01
RMM:   6    -0.357865798731E+02    0.13635E-04   -0.35148E-05  1667   0.244E-02
  16 F= -.35786580E+02 E0= -.35787531E+02  d E =-.274100E-02  mag=     6.0000
 curvature:  -0.62 expect dE=-0.753E-03 dE for cont linesearch -0.347E-03
 trial: gam= 0.18031 g(F)=  0.473E-03 g(S)=  0.752E-03 ort = 0.941E-03 (trialstep = 0.161E+01)
 search vector abs. value=  0.162E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.358173173450E+02   -0.30724E-01   -0.85387E-01  3152   0.671E+00    0.160E+00
RMM:   2    -0.358724608675E+02   -0.55144E-01   -0.41115E-01  2562   0.272E+00    0.419E+00
RMM:   3    -0.358159893593E+02    0.56472E-01   -0.14058E-01  2653   0.137E+00    0.363E+00
RMM:   4    -0.357872386714E+02    0.28751E-01   -0.22728E-02  2560   0.631E-01    0.522E-01
RMM:   5    -0.357862683251E+02    0.97035E-03   -0.40125E-03  2560   0.218E-01    0.442E-01
RMM:   6    -0.357856246044E+02    0.64372E-03   -0.71489E-04  2569   0.117E-01    0.328E-01
RMM:   7    -0.357854924316E+02    0.13217E-03   -0.35977E-04  1992   0.686E-02    0.104E-01
RMM:   8    -0.357856464758E+02   -0.15404E-03   -0.12074E-04  1960   0.448E-02    0.830E-02
RMM:   9    -0.357857317159E+02   -0.85240E-04   -0.88946E-05  1872   0.419E-02    0.466E-02
RMM:  10    -0.357858398259E+02   -0.10811E-03   -0.27794E-05  1677   0.242E-02    0.139E-02
RMM:  11    -0.357859981692E+02   -0.15834E-03   -0.95876E-06  1657   0.137E-02    0.263E-02
RMM:  12    -0.357861780749E+02   -0.17991E-03   -0.67854E-06  1617   0.975E-03    0.117E-02
RMM:  13    -0.357863210834E+02   -0.14301E-03   -0.41242E-06  1379   0.637E-03    0.280E-03
RMM:  14    -0.357863969648E+02   -0.75881E-04   -0.23173E-06  1270   0.531E-03    0.538E-03
RMM:  15    -0.357865077210E+02   -0.11076E-03   -0.34175E-06  1268   0.572E-03    0.224E-03
RMM:  16    -0.357865858147E+02   -0.78094E-04   -0.17810E-06  1065   0.468E-03    0.179E-03
RMM:  17    -0.357866694341E+02   -0.83619E-04   -0.41938E-06  1242   0.530E-03    0.112E-03
RMM:  18    -0.357867139497E+02   -0.44516E-04   -0.14702E-06  1030   0.451E-03
  17 F= -.35786714E+02 E0= -.35787613E+02  d E =-.134077E-03  mag=     6.0000
 trial-energy change:   -0.000134  1 .order   -0.000576   -0.002251    0.001098
 step:   0.7661(harm=  1.0850)  dis= 0.00178  next Energy=   -35.787067 (dE=-0.487E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.357955050143E+02   -0.88356E-02   -0.23864E-01  3072   0.354E+00    0.852E-01
RMM:   2    -0.358188710888E+02   -0.23366E-01   -0.11253E-01  2560   0.137E+00    0.352E+00
RMM:   3    -0.357925590792E+02    0.26312E-01   -0.31389E-02  2622   0.672E-01    0.140E+00
RMM:   4    -0.357873654588E+02    0.51936E-02   -0.76307E-03  2560   0.325E-01    0.226E-01
RMM:   5    -0.357870731143E+02    0.29234E-03   -0.89784E-04  2463   0.946E-02    0.252E-01
RMM:   6    -0.357868974958E+02    0.17562E-03   -0.19398E-04  2069   0.629E-02    0.178E-01
RMM:   7    -0.357868286948E+02    0.68801E-04   -0.89220E-05  1858   0.351E-02    0.515E-02
RMM:   8    -0.357868395398E+02   -0.10845E-04   -0.44948E-05  1760   0.298E-02
  18 F= -.35786840E+02 E0= -.35787768E+02  d E =-.259667E-03  mag=     6.0000
 curvature:  -0.40 expect dE=-0.398E-03 dE for cont linesearch -0.572E-05
 trial: gam= 0.87073 g(F)=  0.519E-03 g(S)=  0.476E-03 ort =-0.152E-03 (trialstep = 0.119E+01)
 search vector abs. value=  0.196E-02
 reached required accuracy - stopping structural energy minimisation
